N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide

• ChemBase编号: 671574
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(CC(CO)(C)C)CC2)cc1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-13-17(2)26(24-16)20-7-5-19(6-8-20)23-21(28)18-9-11-25(12-10-18)14-22(3,4)15-27/h5-8,13,18,27H,9-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: BYJKWLFXEQCPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-hydroxy-2,2-dimethylpropyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.849246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8391617
• LogD (pH = 7.4): 0.64441174
• Log P: 2.455865
• 摩尔折射率: 114.6672 cm^3
• 极化性: 43.80142 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.61
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6